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Curculigine C

PubChem CID: 132568

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Compound Synonyms Curculigine C, Curculigin C, 143601-11-0, (2S,3R,4S,5S,6R)-2-(2,4,6-trichloro-3-methoxy-5-methylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol, DTXSID40162479, 2,4,6-Trichloro-3-methyl-5-methoxyphenol-O-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside, beta-D-Glucopyranoside, 2,4,6-trichloro-3-methoxy-5-methylphenyl 6-O-beta-D-xylopyranosyl-, beta-D-Glucopyranoside, 2,4,6-trichloro-3-methoxy-5-methylphenyl-6-O-beta-D-xylopyranosyl-, (2S,3R,4S,5S,6R)-2-(2,4,6-trichloro-3-methoxy-5-methylphenoxy)-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol, DTXCID1084970
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 168.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1
Deep Smiles COccCl)cO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6Cl))C))Cl
Heavy Atom Count 33.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 636.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S,6R)-2-(2,4,6-trichloro-3-methoxy-5-methylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -0.1
Gsk 4 400 Rule False
Molecular Formula C19H25Cl3O11
Scaffold Graph Node Bond Level c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1
Prediction Swissadme 0.0
Inchi Key KGGBAMINDPCFIK-CWADMIAUSA-N
Silicos It Class Soluble
Fcsp3 0.6842105263157895
Logs -2.848
Rotatable Bond Count 6.0
Logd 0.397
Synonyms curculigine c
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, cCl, cOC, cO[C@@H](C)OC
Compound Name Curculigine C
Prediction Hob Swissadme 0.0
Exact Mass 534.046
Formal Charge 0.0
Monoisotopic Mass 534.046
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 535.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.837238854545456
Inchi InChI=1S/C19H25Cl3O11/c1-5-8(20)16(29-2)10(22)17(9(5)21)33-19-15(28)13(26)12(25)7(32-19)4-31-18-14(27)11(24)6(23)3-30-18/h6-7,11-15,18-19,23-28H,3-4H2,1-2H3/t6-,7-,11+,12-,13+,14-,15-,18+,19+/m1/s1
Smiles CC1=C(C(=C(C(=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)Cl)OC)Cl
Nring 3.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False

  • 1. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Bidens Pilosa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Calea Pilosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Curculigo Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Curculigo Recurvata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Elsholtzia Pilosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Euphorbia Pilosa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Isolona Pilosa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Oleandra Pilosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Portulaca Pilosa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vepris Pilosa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vigna Pilosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Viola Pilosa (Plant) Rel Props:Reference:
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